tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C43H52Br2N8O5 — CID 158209716

IUPACtert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1c(=O)[nH]c3cnc4ccc(Br)cc4c31)C2
InChIInChI=1S/C22H25BrN4O3.C21H27BrN4O2/c1-22(2,3)30-21(29)26-13-5-6-14(26)10-15(9-13)27-19-16-8-12(23)4-7-17(16)24-11-18(19)25-20(27)28;1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,25,28);4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25)
InChIKeyGBXSAMZTBZMGCB-UHFFFAOYSA-N
MW920.75 g/mol
LogP9.67
Rot. Bonds3

About tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158209716) has the molecular formula C43H52Br2N8O5 and a molecular weight of 920.75 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158209716
Molecular FormulaC43H52Br2N8O5
Molecular Weight920.75 g/mol
Exact Mass918.24
IUPAC Nametert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1c(=O)[nH]c3cnc4ccc(Br)cc4c31)C2
InChIInChI=1S/C22H25BrN4O3.C21H27BrN4O2/c1-22(2,3)30-21(29)26-13-5-6-14(26)10-15(9-13)27-19-16-8-12(23)4-7-17(16)24-11-18(19)25-20(27)28;1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,25,28);4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25)
InChIKeyGBXSAMZTBZMGCB-UHFFFAOYSA-N
XLogP9.67
TPSA160.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.75
LogP ≤ 59.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 176255918
tert-butyl 4-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
CID 90182372
tert-butyl 3-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)phenyl]piperidine-1-carboxylate
CID 90182434
tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 118101676
tert-butyl (3R)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 118101680
tert-butyl (3S)-3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 118101707
Tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118101736
Tert-butyl 3-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 118101742
tert-butyl (3R)-3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 118101746
tert-butyl N-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)cyclohexyl]carbamate
CID 118101759
Tert-butyl 4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)piperidine-1-carboxylate
CID 118101771
Tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118101777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158209716) is tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1c(N)cnc3ccc(Br)cc13)C2.CC(C)(C)OC(=O)N1C2CCC1CC(n1c(=O)[nH]c3cnc4ccc(Br)cc4c31)C2.
What is the InChIKey of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GBXSAMZTBZMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O3.C21H27BrN4O2/c1-22(2,3)30-21(29)26-13-5-6-14(26)10-15(9-13)27-19-16-8-12(23)4-7-17(16)24-11-18(19)25-20(27)28;1-21(2,3)28-20(27)26-14-5-6-15(26)10-13(9-14)25-19-16-8-12(22)4-7-18(16)24-11-17(19)23/h4,7-8,11,13-15H,5-6,9-10H2,1-3H3,(H,25,28);4,7-8,11,13-15H,5-6,9-10,23H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 920.75 g/mol, XLogP of 9.67, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-6-bromoquinolin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158209716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).